8-[4-(butoxymethoxymethyl)-3-[(5E)-1-(2-methylpropyl)-5-[[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide

C70H86N8O6S2 — CID 160874248

About 8-[4-(butoxymethoxymethyl)-3-[(5E)-1-(2-methylpropyl)-5-[[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide

8-[4-(butoxymethoxymethyl)-3-[(5E)-1-(2-methylpropyl)-5-[[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide (PubChem CID 160874248) has the molecular formula C70H86N8O6S2 and a molecular weight of 1199.64 g/mol. Its IUPAC name is 8-[4-(butoxymethoxymethyl)-3-[(5E)-1-(2-methylpropyl)-5-[[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide.

Molecular Properties

• Compound Name: 8-[4-(butoxymethoxymethyl)-3-[(5E)-1-(2-methylpropyl)-5-[[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
• PubChem CID: 160874248
• Molecular Formula: C70H86N8O6S2
• Molecular Weight: 1199.64 g/mol
• Exact Mass: 1198.61
• IUPAC Name: 8-[4-(butoxymethoxymethyl)-3-[(5E)-1-(2-methylpropyl)-5-[[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
• SMILES: CCCCOCOCc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1-c1ccc2c(c1)/C=C(/C(=O)Nc1ccc(S(=O)Cc3cncn3CCC)cc1)CCCN2CC(C)C
• InChI: InChI=1S/C70H86N8O6S2/c1-8-11-34-83-49-84-44-57-17-16-53(52-18-28-67-58(35-52)37-55(14-12-32-75(67)42-50(4)5)69(79)73-60-20-24-64(25-21-60)85(81)45-62-40-71-47-77(62)30-9-2)39-66(57)54-19-29-68-59(36-54)38-56(15-13-33-76(68)43-51(6)7)70(80)74-61-22-26-65(27-23-61)86(82)46-63-41-72-48-78(63)31-10-3/h16-29,35-41,47-48,50-51H,8-15,30-34,42-46,49H2,1-7H3,(H,73,79)(H,74,80)/b55-37?,56-38+
• InChIKey: MKXNMSYODZURDU-GXKRSGNISA-N
• XLogP: 14.70
• TPSA: 152.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.64
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-(butoxymethoxymethyl)-3-[(5E)-1-(2-methylpropyl)-5-[[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide?

The IUPAC name of 8-[4-(butoxymethoxymethyl)-3-[(5E)-1-(2-methylpropyl)-5-[[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide (CID 160874248) is 8-[4-(butoxymethoxymethyl)-3-[(5E)-1-(2-methylpropyl)-5-[[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide.

What is the SMILES notation for 8-[4-(butoxymethoxymethyl)-3-[(5E)-1-(2-methylpropyl)-5-[[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide?

The canonical SMILES for 8-[4-(butoxymethoxymethyl)-3-[(5E)-1-(2-methylpropyl)-5-[[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide is CCCCOCOCc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1-c1ccc2c(c1)/C=C(/C(=O)Nc1ccc(S(=O)Cc3cncn3CCC)cc1)CCCN2CC(C)C.

What is the InChIKey of 8-[4-(butoxymethoxymethyl)-3-[(5E)-1-(2-methylpropyl)-5-[[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide?

The InChIKey is MKXNMSYODZURDU-GXKRSGNISA-N. The full InChI is InChI=1S/C70H86N8O6S2/c1-8-11-34-83-49-84-44-57-17-16-53(52-18-28-67-58(35-52)37-55(14-12-32-75(67)42-50(4)5)69(79)73-60-20-24-64(25-21-60)85(81)45-62-40-71-47-77(62)30-9-2)39-66(57)54-19-29-68-59(36-54)38-56(15-13-33-76(68)43-51(6)7)70(80)74-61-22-26-65(27-23-61)86(82)46-63-41-72-48-78(63)31-10-3/h16-29,35-41,47-48,50-51H,8-15,30-34,42-46,49H2,1-7H3,(H,73,79)(H,74,80)/b55-37?,56-38+.

What are the key properties of 8-[4-(butoxymethoxymethyl)-3-[(5E)-1-(2-methylpropyl)-5-[[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide?

8-[4-(butoxymethoxymethyl)-3-[(5E)-1-(2-methylpropyl)-5-[[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide has a molecular weight of 1199.64 g/mol, XLogP of 14.70, 27 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(butoxymethoxymethyl)-3-[(5E)-1-(2-methylpropyl)-5-[[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide is sourced from PubChem (CID 160874248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).